1-(4-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 620906
• 分子式: C25H31F3N4O2
• 平均质量: 476.5344496
• 单一同位素质量: 476.23991091
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3CCN(C(=O)C)CC3)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H31F3N4O2/c1-16(33)30-11-7-18(8-12-30)24(34)31-13-9-20(10-14-31)32-22-6-5-19(25(26,27)28)15-21(22)29-23(32)17-3-2-4-17/h5-6,15,17-18,20H,2-4,7-14H2,1H3
• InChIKey: QTEAXCLDVANJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-{1-[(1-acetyl-4-piperidinyl)carbonyl]-4-piperidinyl}-2-cyclobutyl-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.324257
• LogD (pH = 7.4): 2.6685853
• Log P: 2.6756787
• 摩尔折射率: 121.9996 cm^3
• 极化性: 47.106606 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -5.66
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3